2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide

C15H11F3N2O4S — CID 2083460

IUPAC2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H11F3N2O4S/c16-15(17,18)24-12-5-1-10(2-6-12)19-14(21)9-25-13-7-3-11(4-8-13)20(22)23/h1-8H,9H2,(H,19,21)
InChIKeyKYDPGLNKWYYRPC-UHFFFAOYSA-N
MW372.32 g/mol
LogP4.22
Rot. Bonds6

About 2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide

2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 2083460) has the molecular formula C15H11F3N2O4S and a molecular weight of 372.32 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID2083460
Molecular FormulaC15H11F3N2O4S
Molecular Weight372.32 g/mol
Exact Mass372.04
IUPAC Name2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H11F3N2O4S/c16-15(17,18)24-12-5-1-10(2-6-12)19-14(21)9-25-13-7-3-11(4-8-13)20(22)23/h1-8H,9H2,(H,19,21)
InChIKeyKYDPGLNKWYYRPC-UHFFFAOYSA-N
XLogP4.22
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19631057
4-nitro-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833370
N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide
CID 1317844
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1271356
N-[4-(2-methoxyphenoxy)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 24529878
methyl-[(4-nitrophenyl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366427
N-(3-chloro-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 3354300
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 30857592
3-(4-fluorophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 7957157

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 2083460) is 2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is KYDPGLNKWYYRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O4S/c16-15(17,18)24-12-5-1-10(2-6-12)19-14(21)9-25-13-7-3-11(4-8-13)20(22)23/h1-8H,9H2,(H,19,21).
What are the key properties of 2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 372.32 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 2083460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).